2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

C57H39N3O — CID 176877834

About 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine

2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (PubChem CID 176877834) has the molecular formula C57H39N3O and a molecular weight of 781.96 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• PubChem CID: 176877834
• Molecular Formula: C57H39N3O
• Molecular Weight: 781.96 g/mol
• Exact Mass: 781.31
• IUPAC Name: 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
• SMILES: Cc1cc(-c2ccc3c(ccc4ccc5oc6ccccc6c5c43)c2)cc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4c3-c3ccccc3C4(C)C)n2)c1
• InChI: InChI=1S/C57H39N3O/c1-34-30-41(39-26-28-43-40(32-39)25-22-37-27-29-50-53(51(37)43)45-15-8-10-19-49(45)61-50)33-42(31-34)55-58-54(38-23-20-36(21-24-38)35-12-5-4-6-13-35)59-56(60-55)46-16-11-18-48-52(46)44-14-7-9-17-47(44)57(48,2)3/h4-33H,1-3H3
• InChIKey: WIAMSVIFEWENGS-UHFFFAOYSA-N
• XLogP: 15.03
• TPSA: 51.81 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	781.96
LogP ≤ 5	15.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine (CID 176877834) is 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is Cc1cc(-c2ccc3c(ccc4ccc5oc6ccccc6c5c43)c2)cc(-c2nc(-c3ccc(-c4ccccc4)cc3)nc(-c3cccc4c3-c3ccccc3C4(C)C)n2)c1.

What is the InChIKey of 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?

The InChIKey is WIAMSVIFEWENGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H39N3O/c1-34-30-41(39-26-28-43-40(32-39)25-22-37-27-29-50-53(51(37)43)45-15-8-10-19-49(45)61-50)33-42(31-34)55-58-54(38-23-20-36(21-24-38)35-12-5-4-6-13-35)59-56(60-55)46-16-11-18-48-52(46)44-14-7-9-17-47(44)57(48,2)3/h4-33H,1-3H3.

What are the key properties of 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine?

2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine has a molecular weight of 781.96 g/mol, XLogP of 15.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-4-yl)-4-[3-methyl-5-(9-oxapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1(13),2(10),3,5,7,11,14,16(21),17,19-decaen-18-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine is sourced from PubChem (CID 176877834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).